methyl 2-[[6-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2,6-dioxohexan-3-yl]amino]-4-methylpentanoate

C20H26FN3O4S — CID 23573216

IUPACmethyl 2-[[6-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2,6-dioxohexan-3-yl]amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(CCC(=O)Nc1nc2ccc(F)cc2s1)C(C)=O
InChIInChI=1S/C20H26FN3O4S/c1-11(2)9-16(19(27)28-4)22-14(12(3)25)7-8-18(26)24-20-23-15-6-5-13(21)10-17(15)29-20/h5-6,10-11,14,16,22H,7-9H2,1-4H3,(H,23,24,26)
InChIKeyJKLSJKOJCIGGMR-UHFFFAOYSA-N
MW423.51 g/mol
LogP3.29
Rot. Bonds10

About methyl 2-[[6-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2,6-dioxohexan-3-yl]amino]-4-methylpentanoate

methyl 2-[[6-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2,6-dioxohexan-3-yl]amino]-4-methylpentanoate (PubChem CID 23573216) has the molecular formula C20H26FN3O4S and a molecular weight of 423.51 g/mol. Its IUPAC name is methyl 2-[[6-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2,6-dioxohexan-3-yl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[[6-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2,6-dioxohexan-3-yl]amino]-4-methylpentanoate
PubChem CID23573216
Molecular FormulaC20H26FN3O4S
Molecular Weight423.51 g/mol
Exact Mass423.16
IUPAC Namemethyl 2-[[6-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2,6-dioxohexan-3-yl]amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(CCC(=O)Nc1nc2ccc(F)cc2s1)C(C)=O
InChIInChI=1S/C20H26FN3O4S/c1-11(2)9-16(19(27)28-4)22-14(12(3)25)7-8-18(26)24-20-23-15-6-5-13(21)10-17(15)29-20/h5-6,10-11,14,16,22H,7-9H2,1-4H3,(H,23,24,26)
InChIKeyJKLSJKOJCIGGMR-UHFFFAOYSA-N
XLogP3.29
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[6-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2,6-dioxohexan-3-yl]amino]-4-methylpentanoate with MolForge

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Launch Full Analysis

Related Compounds

2-[[1-carboxy-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]amino]-4-methylpentanoic acid
CID 23573069
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylbutanamide
CID 24625327
ethyl 2-[2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetate
CID 42982352
N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(2-methoxyphenyl)propanamide
CID 2549979
methyl 2-[(6-amino-1,3-benzothiazol-2-yl)amino]-4-methylpentanoate
CID 63231298
(2S)-2-[[(1S)-1-carboxy-3-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]amino]-4-methylpentanoic acid
CID 58632921
2-(2,6-dimethyl-4-oxo-1-pyridinyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide
CID 108806521
2-[[1-[2-[[3-[(6-bromo-1,3-benzothiazol-2-yl)amino]-1-carboxy-3-oxopropyl]amino]-4-methylpentanoyl]oxy-4-methyl-1-oxopentan-2-yl]amino]-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-4-oxobutanoic acid;2-[[1-carboxy-2-[3-(3,5-difluorophenyl)-2-oxoimidazol-1-yl]ethyl]amino]-4-methylpentanoic acid
CID 155162863
methyl (2S)-2-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazole-5-carbonyl]amino]-4-methylpentanoate
CID 46181056
2-(4-methylpentanoylamino)-1,3-benzothiazole-6-carboxylic acid
CID 65348587
N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(2-fluorophenyl)sulfanylpropanamide
CID 24509129
4-(2,5-dimethylthiophen-3-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)butanamide
CID 126420574

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2,6-dioxohexan-3-yl]amino]-4-methylpentanoate?
The IUPAC name of methyl 2-[[6-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2,6-dioxohexan-3-yl]amino]-4-methylpentanoate (CID 23573216) is methyl 2-[[6-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2,6-dioxohexan-3-yl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[[6-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2,6-dioxohexan-3-yl]amino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[[6-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2,6-dioxohexan-3-yl]amino]-4-methylpentanoate is COC(=O)C(CC(C)C)NC(CCC(=O)Nc1nc2ccc(F)cc2s1)C(C)=O.
What is the InChIKey of methyl 2-[[6-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2,6-dioxohexan-3-yl]amino]-4-methylpentanoate?
The InChIKey is JKLSJKOJCIGGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O4S/c1-11(2)9-16(19(27)28-4)22-14(12(3)25)7-8-18(26)24-20-23-15-6-5-13(21)10-17(15)29-20/h5-6,10-11,14,16,22H,7-9H2,1-4H3,(H,23,24,26).
What are the key properties of methyl 2-[[6-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2,6-dioxohexan-3-yl]amino]-4-methylpentanoate?
methyl 2-[[6-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2,6-dioxohexan-3-yl]amino]-4-methylpentanoate has a molecular weight of 423.51 g/mol, XLogP of 3.29, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2,6-dioxohexan-3-yl]amino]-4-methylpentanoate is sourced from PubChem (CID 23573216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).